N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine

C19H29N3O2 — CID 21362811

IUPACN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCN(CC1CCN(C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C19H29N3O2/c1-3-21(14-15-8-10-20(2)11-9-15)18-6-4-16-5-7-19(22(23)24)13-17(16)12-18/h5,7,13,15,18H,3-4,6,8-12,14H2,1-2H3
InChIKeyADIKYVUZZJWDKO-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.12
Rot. Bonds5

About N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine

N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 21362811) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID21362811
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC NameN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCN(CC1CCN(C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C19H29N3O2/c1-3-21(14-15-8-10-20(2)11-9-15)18-6-4-16-5-7-19(22(23)24)13-17(16)12-18/h5,7,13,15,18H,3-4,6,8-12,14H2,1-2H3
InChIKeyADIKYVUZZJWDKO-UHFFFAOYSA-N
XLogP3.12
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine (CID 21362811) is N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine is CCN(CC1CCN(C)CC1)C1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is ADIKYVUZZJWDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-3-21(14-15-8-10-20(2)11-9-15)18-6-4-16-5-7-19(22(23)24)13-17(16)12-18/h5,7,13,15,18H,3-4,6,8-12,14H2,1-2H3.
What are the key properties of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine?
N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 331.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 21362811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).